./iterations/neb0_image08_iter206_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:06:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.227 0.493- 6 1.64 5 1.64
2 0.591 0.457 0.415- 8 1.64 6 1.64
3 0.313 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.450- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.219 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.288 0.564- 6 1.49
13 0.157 0.552 0.661- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.313 0.902 0.472- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.49
18 0.271 0.842 0.456- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471403370 0.226790840 0.493181760
0.591447720 0.457170950 0.414724810
0.313447620 0.348551030 0.677793870
0.376038460 0.568837820 0.536689820
0.330151610 0.219520310 0.576594680
0.612917380 0.298180090 0.450464310
0.300193410 0.512587690 0.671267170
0.512521280 0.597167210 0.449172750
0.331417950 0.096764800 0.660402530
0.218469540 0.219288130 0.477739230
0.663558330 0.230651300 0.328134700
0.708999060 0.288418830 0.563944280
0.156936370 0.551566970 0.660699120
0.364699750 0.568404080 0.793306360
0.312614020 0.902404130 0.472457340
0.471099100 0.657998240 0.319882590
0.603008830 0.686063700 0.528273290
0.271162440 0.842151760 0.456329150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47140337 0.22679084 0.49318176
0.59144772 0.45717095 0.41472481
0.31344762 0.34855103 0.67779387
0.37603846 0.56883782 0.53668982
0.33015161 0.21952031 0.57659468
0.61291738 0.29818009 0.45046431
0.30019341 0.51258769 0.67126717
0.51252128 0.59716721 0.44917275
0.33141795 0.09676480 0.66040253
0.21846954 0.21928813 0.47773923
0.66355833 0.23065130 0.32813470
0.70899906 0.28841883 0.56394428
0.15693637 0.55156697 0.66069912
0.36469975 0.56840408 0.79330636
0.31261402 0.90240413 0.47245734
0.47109910 0.65799824 0.31988259
0.60300883 0.68606370 0.52827329
0.27116244 0.84215176 0.45632915
position of ions in cartesian coordinates (Angst):
4.71403370 2.26790840 4.93181760
5.91447720 4.57170950 4.14724810
3.13447620 3.48551030 6.77793870
3.76038460 5.68837820 5.36689820
3.30151610 2.19520310 5.76594680
6.12917380 2.98180090 4.50464310
3.00193410 5.12587690 6.71267170
5.12521280 5.97167210 4.49172750
3.31417950 0.96764800 6.60402530
2.18469540 2.19288130 4.77739230
6.63558330 2.30651300 3.28134700
7.08999060 2.88418830 5.63944280
1.56936370 5.51566970 6.60699120
3.64699750 5.68404080 7.93306360
3.12614020 9.02404130 4.72457340
4.71099100 6.57998240 3.19882590
6.03008830 6.86063700 5.28273290
2.71162440 8.42151760 4.56329150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3735066E+03 (-0.1427867E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2859.64213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03098497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00824349
eigenvalues EBANDS = -267.40594411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.50661868 eV
energy without entropy = 373.49837519 energy(sigma->0) = 373.50387085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3699958E+03 (-0.3576104E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2859.64213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03098497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00211697
eigenvalues EBANDS = -637.39563965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51079662 eV
energy without entropy = 3.50867965 energy(sigma->0) = 3.51009097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002119E+03 (-0.9990428E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2859.64213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03098497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01489016
eigenvalues EBANDS = -737.62029556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70108610 eV
energy without entropy = -96.71597626 energy(sigma->0) = -96.70604949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4543502E+01 (-0.4530748E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2859.64213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03098497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735381
eigenvalues EBANDS = -742.16626100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24458789 eV
energy without entropy = -101.26194170 energy(sigma->0) = -101.25037249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8850267E-01 (-0.8844841E-01)
number of electron 49.9999967 magnetization
augmentation part 2.7034433 magnetization
Broyden mixing:
rms(total) = 0.22676E+01 rms(broyden)= 0.22667E+01
rms(prec ) = 0.27715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2859.64213699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03098497
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01703507
eigenvalues EBANDS = -742.25444494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33309056 eV
energy without entropy = -101.35012564 energy(sigma->0) = -101.33876892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8681216E+01 (-0.3104852E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1342687 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2961.70169105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87346989
PAW double counting = 3151.35065458 -3089.74315882
entropy T*S EENTRO = 0.01957482
eigenvalues EBANDS = -636.87652873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65187478 eV
energy without entropy = -92.67144960 energy(sigma->0) = -92.65839972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8607290E+00 (-0.1732556E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0483982 magnetization
Broyden mixing:
rms(total) = 0.47886E+00 rms(broyden)= 0.47880E+00
rms(prec ) = 0.58237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1164 1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -2988.04688112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05040997
PAW double counting = 4855.67726694 -4794.19468872
entropy T*S EENTRO = 0.01671733
eigenvalues EBANDS = -611.71977474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79114580 eV
energy without entropy = -91.80786313 energy(sigma->0) = -91.79671824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3745967E+00 (-0.5375926E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0667433 magnetization
Broyden mixing:
rms(total) = 0.16226E+00 rms(broyden)= 0.16225E+00
rms(prec ) = 0.22084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1947 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3003.60664567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35283872
PAW double counting = 5619.87382315 -5558.40284050
entropy T*S EENTRO = 0.01463388
eigenvalues EBANDS = -597.07416320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41654908 eV
energy without entropy = -91.43118296 energy(sigma->0) = -91.42142704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8059275E-01 (-0.1325662E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0693554 magnetization
Broyden mixing:
rms(total) = 0.41924E-01 rms(broyden)= 0.41904E-01
rms(prec ) = 0.84222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
2.4392 1.0988 1.0988 1.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3019.25235671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35381552
PAW double counting = 5917.54974722 -5856.13082277
entropy T*S EENTRO = 0.01448080
eigenvalues EBANDS = -582.29662492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33595633 eV
energy without entropy = -91.35043713 energy(sigma->0) = -91.34078326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7910897E-02 (-0.4544360E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0584812 magnetization
Broyden mixing:
rms(total) = 0.30398E-01 rms(broyden)= 0.30386E-01
rms(prec ) = 0.52620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
2.5078 2.5078 0.9565 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3029.14384754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74509811
PAW double counting = 5929.77950345 -5868.37622717
entropy T*S EENTRO = 0.01488301
eigenvalues EBANDS = -572.77325983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32804543 eV
energy without entropy = -91.34292844 energy(sigma->0) = -91.33300644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4879343E-02 (-0.1440275E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0664182 magnetization
Broyden mixing:
rms(total) = 0.15282E-01 rms(broyden)= 0.15273E-01
rms(prec ) = 0.29800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
2.8173 1.9648 1.9648 0.9462 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3030.19841755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64190269
PAW double counting = 5846.64230199 -5785.18971089
entropy T*S EENTRO = 0.01484974
eigenvalues EBANDS = -571.66965528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33292477 eV
energy without entropy = -91.34777451 energy(sigma->0) = -91.33787469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2780324E-02 (-0.2806246E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0662845 magnetization
Broyden mixing:
rms(total) = 0.10732E-01 rms(broyden)= 0.10731E-01
rms(prec ) = 0.18865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7924
3.6445 2.4859 2.1370 1.1623 1.1623 0.9413 1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3033.15765705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74851064
PAW double counting = 5869.04971999 -5807.59712317
entropy T*S EENTRO = 0.01484870
eigenvalues EBANDS = -568.81980875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33570510 eV
energy without entropy = -91.35055380 energy(sigma->0) = -91.34065467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3560082E-02 (-0.2137996E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0630748 magnetization
Broyden mixing:
rms(total) = 0.48658E-02 rms(broyden)= 0.48608E-02
rms(prec ) = 0.90459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
4.0668 2.3547 2.3547 1.4495 0.9532 1.0915 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3034.95366465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77429043
PAW double counting = 5871.47964359 -5810.02958761
entropy T*S EENTRO = 0.01491445
eigenvalues EBANDS = -567.05066593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33926518 eV
energy without entropy = -91.35417963 energy(sigma->0) = -91.34423666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3452783E-02 (-0.9389786E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0646732 magnetization
Broyden mixing:
rms(total) = 0.35591E-02 rms(broyden)= 0.35564E-02
rms(prec ) = 0.57029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9334
5.5735 2.6821 2.3408 1.6657 1.0820 1.0820 0.9204 1.0269 1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.20774395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76044733
PAW double counting = 5870.76496946 -5809.31228735
entropy T*S EENTRO = 0.01494900
eigenvalues EBANDS = -566.78885699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34271796 eV
energy without entropy = -91.35766696 energy(sigma->0) = -91.34770096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1036178E-02 (-0.2273284E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0637140 magnetization
Broyden mixing:
rms(total) = 0.27335E-02 rms(broyden)= 0.27326E-02
rms(prec ) = 0.41451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8693
5.7876 2.7131 2.2074 1.8918 1.1359 1.1359 0.9479 0.9479 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.49467039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77009090
PAW double counting = 5874.76768055 -5813.31835281
entropy T*S EENTRO = 0.01495275
eigenvalues EBANDS = -566.50925967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34375414 eV
energy without entropy = -91.35870689 energy(sigma->0) = -91.34873839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8704137E-03 (-0.1748098E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0640209 magnetization
Broyden mixing:
rms(total) = 0.11070E-02 rms(broyden)= 0.11046E-02
rms(prec ) = 0.21875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
6.7738 3.1567 2.5280 1.9860 1.1651 1.1651 1.2332 0.9493 0.9493 1.0053
1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.41333698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76182241
PAW double counting = 5870.87397643 -5809.42270240
entropy T*S EENTRO = 0.01492653
eigenvalues EBANDS = -566.58511508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34462456 eV
energy without entropy = -91.35955108 energy(sigma->0) = -91.34960006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7417944E-03 (-0.7237858E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0640240 magnetization
Broyden mixing:
rms(total) = 0.14318E-02 rms(broyden)= 0.14316E-02
rms(prec ) = 0.18847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
6.9672 3.4397 2.5544 2.1143 1.7242 0.9689 0.9689 1.1431 1.1431 0.9402
0.9402 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.42035036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76111625
PAW double counting = 5871.12231262 -5809.67124017
entropy T*S EENTRO = 0.01492568
eigenvalues EBANDS = -566.57793489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34536635 eV
energy without entropy = -91.36029203 energy(sigma->0) = -91.35034158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2201243E-03 (-0.2220505E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0640907 magnetization
Broyden mixing:
rms(total) = 0.84062E-03 rms(broyden)= 0.84044E-03
rms(prec ) = 0.10898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0965
7.3794 4.2162 2.6266 2.6266 1.7884 1.0486 1.0486 1.1693 1.1693 1.3133
0.9882 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.38101145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75912563
PAW double counting = 5869.92987542 -5808.47836471
entropy T*S EENTRO = 0.01493354
eigenvalues EBANDS = -566.61594945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34558647 eV
energy without entropy = -91.36052001 energy(sigma->0) = -91.35056432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1320203E-03 (-0.3974314E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0638723 magnetization
Broyden mixing:
rms(total) = 0.74097E-03 rms(broyden)= 0.74018E-03
rms(prec ) = 0.94343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.5501 4.3746 2.5559 2.5559 1.6719 1.6719 1.0796 1.0796 1.1624 1.1624
0.9829 0.9829 0.9336 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.37860015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75947618
PAW double counting = 5870.35736955 -5808.90628202
entropy T*S EENTRO = 0.01494204
eigenvalues EBANDS = -566.61842862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34571849 eV
energy without entropy = -91.36066053 energy(sigma->0) = -91.35069917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1046831E-04 (-0.3505023E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0638957 magnetization
Broyden mixing:
rms(total) = 0.37726E-03 rms(broyden)= 0.37722E-03
rms(prec ) = 0.47657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.6930 4.5173 2.6012 2.6012 1.8577 1.1257 1.1257 1.3256 1.1490 1.1490
1.0050 1.0050 0.9368 0.9368 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.38462550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75986884
PAW double counting = 5870.61696713 -5809.16586659
entropy T*S EENTRO = 0.01493564
eigenvalues EBANDS = -566.61281302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34572896 eV
energy without entropy = -91.36066460 energy(sigma->0) = -91.35070751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.9826833E-05 (-0.4798672E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0638957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.79065334
-Hartree energ DENC = -3035.38661327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76001894
PAW double counting = 5870.58348816 -5809.13240936
entropy T*S EENTRO = 0.01493430
eigenvalues EBANDS = -566.61096209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34573879 eV
energy without entropy = -91.36067309 energy(sigma->0) = -91.35071689
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7191 2 -79.6951 3 -79.7034 4 -79.7376 5 -93.1614
6 -93.1507 7 -93.1775 8 -93.1694 9 -39.7056 10 -39.6518
11 -39.6764 12 -39.6354 13 -39.7084 14 -39.7175 15 -40.4647
16 -39.6626 17 -39.6601 18 -40.4642
E-fermi : -5.7033 XC(G=0): -2.6015 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.7911 2.00000
3 -23.7722 2.00000
4 -23.2361 2.00000
5 -14.3046 2.00000
6 -13.1518 2.00000
7 -12.9978 2.00000
8 -11.0879 2.00000
9 -10.2581 2.00000
10 -9.5980 2.00000
11 -9.3502 2.00000
12 -9.1903 2.00000
13 -9.1564 2.00000
14 -9.0765 2.00000
15 -8.7627 2.00000
16 -8.5860 2.00000
17 -8.1542 2.00000
18 -7.6352 2.00000
19 -7.5559 2.00000
20 -7.2200 2.00000
21 -7.0244 2.00000
22 -6.8654 2.00000
23 -6.1816 2.00371
24 -6.1560 2.00625
25 -5.8661 1.98708
26 0.1687 0.00000
27 0.4036 0.00000
28 0.5235 0.00000
29 0.5590 0.00000
30 0.7164 0.00000
31 1.3029 0.00000
32 1.3833 0.00000
33 1.4940 0.00000
34 1.6159 0.00000
35 1.6642 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7916 2.00000
3 -23.7726 2.00000
4 -23.2366 2.00000
5 -14.3048 2.00000
6 -13.1522 2.00000
7 -12.9981 2.00000
8 -11.0884 2.00000
9 -10.2563 2.00000
10 -9.6002 2.00000
11 -9.3498 2.00000
12 -9.1919 2.00000
13 -9.1571 2.00000
14 -9.0767 2.00000
15 -8.7629 2.00000
16 -8.5863 2.00000
17 -8.1551 2.00000
18 -7.6366 2.00000
19 -7.5562 2.00000
20 -7.2206 2.00000
21 -7.0250 2.00000
22 -6.8664 2.00000
23 -6.1829 2.00361
24 -6.1542 2.00646
25 -5.8718 2.00027
26 0.2966 0.00000
27 0.3652 0.00000
28 0.5067 0.00000
29 0.7032 0.00000
30 0.7135 0.00000
31 0.9944 0.00000
32 1.3572 0.00000
33 1.5742 0.00000
34 1.6598 0.00000
35 1.6890 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3126 2.00000
2 -23.7916 2.00000
3 -23.7725 2.00000
4 -23.2367 2.00000
5 -14.3043 2.00000
6 -13.1533 2.00000
7 -12.9986 2.00000
8 -11.0877 2.00000
9 -10.2248 2.00000
10 -9.5840 2.00000
11 -9.4609 2.00000
12 -9.2734 2.00000
13 -9.1861 2.00000
14 -8.8974 2.00000
15 -8.7354 2.00000
16 -8.5854 2.00000
17 -8.1852 2.00000
18 -7.6350 2.00000
19 -7.5538 2.00000
20 -7.2209 2.00000
21 -7.0231 2.00000
22 -6.8777 2.00000
23 -6.1862 2.00337
24 -6.1579 2.00601
25 -5.8619 1.97643
26 0.2597 0.00000
27 0.4019 0.00000
28 0.5032 0.00000
29 0.6456 0.00000
30 0.9261 0.00000
31 1.0383 0.00000
32 1.2929 0.00000
33 1.4944 0.00000
34 1.6655 0.00000
35 1.7097 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7915 2.00000
3 -23.7725 2.00000
4 -23.2368 2.00000
5 -14.3048 2.00000
6 -13.1521 2.00000
7 -12.9980 2.00000
8 -11.0885 2.00000
9 -10.2580 2.00000
10 -9.5986 2.00000
11 -9.3506 2.00000
12 -9.1912 2.00000
13 -9.1570 2.00000
14 -9.0772 2.00000
15 -8.7631 2.00000
16 -8.5854 2.00000
17 -8.1553 2.00000
18 -7.6362 2.00000
19 -7.5566 2.00000
20 -7.2214 2.00000
21 -7.0233 2.00000
22 -6.8664 2.00000
23 -6.1836 2.00356
24 -6.1561 2.00623
25 -5.8685 1.99271
26 0.2566 0.00000
27 0.4468 0.00000
28 0.5449 0.00000
29 0.6440 0.00000
30 0.7416 0.00000
31 0.8253 0.00000
32 1.3457 0.00000
33 1.4466 0.00000
34 1.6698 0.00000
35 1.7416 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3126 2.00000
2 -23.7915 2.00000
3 -23.7725 2.00000
4 -23.2365 2.00000
5 -14.3043 2.00000
6 -13.1534 2.00000
7 -12.9984 2.00000
8 -11.0877 2.00000
9 -10.2228 2.00000
10 -9.5857 2.00000
11 -9.4603 2.00000
12 -9.2733 2.00000
13 -9.1871 2.00000
14 -8.8971 2.00000
15 -8.7351 2.00000
16 -8.5852 2.00000
17 -8.1856 2.00000
18 -7.6355 2.00000
19 -7.5535 2.00000
20 -7.2205 2.00000
21 -7.0232 2.00000
22 -6.8774 2.00000
23 -6.1872 2.00330
24 -6.1552 2.00634
25 -5.8669 1.98887
26 0.3214 0.00000
27 0.4737 0.00000
28 0.5585 0.00000
29 0.6496 0.00000
30 0.9247 0.00000
31 1.0677 0.00000
32 1.2896 0.00000
33 1.4120 0.00000
34 1.4863 0.00000
35 1.5965 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3126 2.00000
2 -23.7915 2.00000
3 -23.7725 2.00000
4 -23.2367 2.00000
5 -14.3043 2.00000
6 -13.1533 2.00000
7 -12.9985 2.00000
8 -11.0876 2.00000
9 -10.2245 2.00000
10 -9.5840 2.00000
11 -9.4608 2.00000
12 -9.2734 2.00000
13 -9.1867 2.00000
14 -8.8975 2.00000
15 -8.7353 2.00000
16 -8.5844 2.00000
17 -8.1857 2.00000
18 -7.6352 2.00000
19 -7.5537 2.00000
20 -7.2212 2.00000
21 -7.0216 2.00000
22 -6.8775 2.00000
23 -6.1874 2.00328
24 -6.1573 2.00608
25 -5.8636 1.98087
26 0.3299 0.00000
27 0.3832 0.00000
28 0.5523 0.00000
29 0.7283 0.00000
30 0.9378 0.00000
31 1.0403 0.00000
32 1.2395 0.00000
33 1.3436 0.00000
34 1.4910 0.00000
35 1.6691 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7916 2.00000
3 -23.7726 2.00000
4 -23.2365 2.00000
5 -14.3049 2.00000
6 -13.1522 2.00000
7 -12.9980 2.00000
8 -11.0885 2.00000
9 -10.2560 2.00000
10 -9.6005 2.00000
11 -9.3497 2.00000
12 -9.1922 2.00000
13 -9.1571 2.00000
14 -9.0770 2.00000
15 -8.7628 2.00000
16 -8.5854 2.00000
17 -8.1557 2.00000
18 -7.6366 2.00000
19 -7.5563 2.00000
20 -7.2205 2.00000
21 -7.0236 2.00000
22 -6.8663 2.00000
23 -6.1843 2.00351
24 -6.1534 2.00656
25 -5.8736 2.00405
26 0.2871 0.00000
27 0.4132 0.00000
28 0.5384 0.00000
29 0.7026 0.00000
30 0.8867 0.00000
31 1.0385 0.00000
32 1.1795 0.00000
33 1.3829 0.00000
34 1.6067 0.00000
35 1.7527 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3122 2.00000
2 -23.7912 2.00000
3 -23.7722 2.00000
4 -23.2361 2.00000
5 -14.3042 2.00000
6 -13.1532 2.00000
7 -12.9982 2.00000
8 -11.0873 2.00000
9 -10.2223 2.00000
10 -9.5856 2.00000
11 -9.4600 2.00000
12 -9.2729 2.00000
13 -9.1873 2.00000
14 -8.8968 2.00000
15 -8.7349 2.00000
16 -8.5839 2.00000
17 -8.1858 2.00000
18 -7.6348 2.00000
19 -7.5529 2.00000
20 -7.2198 2.00000
21 -7.0214 2.00000
22 -6.8766 2.00000
23 -6.1880 2.00324
24 -6.1541 2.00648
25 -5.8681 1.99174
26 0.3378 0.00000
27 0.4483 0.00000
28 0.5723 0.00000
29 0.7014 0.00000
30 1.0532 0.00000
31 1.1988 0.00000
32 1.2663 0.00000
33 1.4210 0.00000
34 1.4895 0.00000
35 1.5655 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.771 20.579 0.039 0.025 0.000 -0.050 -0.032 -0.000
-0.031 0.039 -10.246 0.011 -0.038 12.657 -0.015 0.050
-0.020 0.025 0.011 -10.253 0.061 -0.015 12.666 -0.082
-0.000 0.000 -0.038 0.061 -10.361 0.050 -0.082 12.810
0.039 -0.050 12.657 -0.015 0.050 -15.554 0.020 -0.068
0.025 -0.032 -0.015 12.666 -0.082 0.020 -15.566 0.110
0.000 -0.000 0.050 -0.082 12.810 -0.068 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.108 0.068 0.000 0.044 0.027 0.000
0.579 0.140 0.100 0.064 0.001 0.020 0.013 0.000
0.108 0.100 2.253 -0.028 0.075 0.270 -0.016 0.051
0.068 0.064 -0.028 2.289 -0.119 -0.016 0.283 -0.083
0.000 0.001 0.075 -0.119 2.490 0.051 -0.083 0.428
0.044 0.020 0.270 -0.016 0.051 0.036 -0.005 0.015
0.027 0.013 -0.016 0.283 -0.083 -0.005 0.041 -0.023
0.000 0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 244.49920 1166.55751 -343.26811 -22.17030 -42.90844 -724.78518
Hartree 915.08708 1629.91044 490.38704 -24.72413 -33.22617 -471.27118
E(xc) -204.40775 -203.93749 -204.80833 0.10589 -0.00039 -0.60595
Local -1735.16347 -3354.96326 -738.56233 50.74769 76.17354 1172.86837
n-local 14.32489 13.98194 15.25615 -0.76196 0.19483 0.86610
augment 7.58187 7.04521 8.01565 -0.00890 -0.00808 0.76881
Kinetic 747.07768 731.02145 761.95285 -3.25141 -0.33675 22.12184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4674387 -2.8511357 -3.4940310 -0.0631246 -0.1114702 -0.0371902
in kB -5.5554517 -4.5680250 -5.5980572 -0.1011369 -0.1785951 -0.0595854
external PRESSURE = -5.2405113 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.294E+02 0.176E+03 0.633E+02 0.293E+02 -.188E+03 -.714E+02 0.120E+00 0.126E+02 0.814E+01 -.674E-04 -.784E-03 -.171E-03
-.161E+03 -.527E+02 0.135E+03 0.172E+03 0.563E+02 -.149E+03 -.111E+02 -.357E+01 0.140E+02 -.694E-04 0.429E-04 -.268E-03
0.954E+02 0.631E+02 -.193E+03 -.958E+02 -.701E+02 0.214E+03 0.397E+00 0.693E+01 -.207E+02 0.166E-03 -.277E-03 0.425E-03
0.904E+02 -.147E+03 0.281E+02 -.102E+03 0.152E+03 -.376E+02 0.120E+02 -.563E+01 0.944E+01 -.923E-04 0.414E-03 0.260E-04
0.112E+03 0.142E+03 -.841E+01 -.115E+03 -.144E+03 0.810E+01 0.257E+01 0.234E+01 0.297E+00 0.103E-03 -.205E-03 0.102E-03
-.162E+03 0.899E+02 0.370E+02 0.165E+03 -.913E+02 -.369E+02 -.324E+01 0.147E+01 -.765E-01 -.183E-03 0.420E-04 -.951E-04
0.101E+03 -.987E+02 -.133E+03 -.102E+03 0.100E+03 0.135E+03 0.142E+01 -.178E+01 -.215E+01 0.255E-03 0.330E-03 -.152E-03
-.641E+02 -.158E+03 0.664E+02 0.652E+02 0.161E+03 -.673E+02 -.109E+01 -.304E+01 0.985E+00 -.395E-03 -.449E-04 0.212E-03
0.916E+01 0.420E+02 -.286E+02 -.914E+01 -.446E+02 0.304E+02 -.306E-01 0.264E+01 -.181E+01 0.289E-05 -.137E-03 0.372E-04
0.441E+02 0.151E+02 0.291E+02 -.464E+02 -.151E+02 -.312E+02 0.236E+01 0.867E-02 0.209E+01 -.266E-04 -.386E-04 -.130E-04
-.280E+02 0.264E+02 0.399E+02 0.291E+02 -.279E+02 -.425E+02 -.109E+01 0.145E+01 0.265E+01 0.160E-04 -.102E-03 -.133E-03
-.435E+02 0.123E+02 -.295E+02 0.455E+02 -.126E+02 0.319E+02 -.204E+01 0.201E+00 -.240E+01 0.292E-04 0.518E-05 0.101E-03
0.494E+02 -.193E+02 -.976E+01 -.525E+02 0.201E+02 0.955E+01 0.307E+01 -.838E+00 0.232E+00 -.506E-04 0.473E-04 0.944E-04
-.850E+01 -.243E+02 -.482E+02 0.985E+01 0.254E+02 0.508E+02 -.138E+01 -.119E+01 -.261E+01 0.368E-04 0.101E-03 0.880E-04
-.178E+01 -.160E+02 0.194E+01 0.463E+01 0.201E+02 -.839E+00 -.280E+01 -.407E+01 -.109E+01 0.116E-03 0.201E-04 0.583E-04
0.542E+01 -.290E+02 0.456E+02 -.628E+01 0.304E+02 -.483E+02 0.895E+00 -.130E+01 0.279E+01 0.511E-05 0.961E-04 -.812E-04
-.344E+02 -.372E+02 -.168E+02 0.362E+02 0.390E+02 0.184E+02 -.189E+01 -.186E+01 -.166E+01 -.753E-04 0.774E-04 0.386E-04
0.240E+02 0.688E+01 0.118E+02 -.268E+02 -.110E+02 -.129E+02 0.282E+01 0.409E+01 0.109E+01 0.111E-03 0.345E-05 0.485E-04
-----------------------------------------------------------------------------------------------
-.100E+01 -.847E+01 -.927E+01 0.355E-13 0.373E-13 0.249E-13 0.100E+01 0.848E+01 0.928E+01 -.118E-03 -.408E-03 0.318E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71403 2.26791 4.93182 0.008285 -0.008627 -0.001314
5.91448 4.57171 4.14725 -0.061551 0.014399 0.050554
3.13448 3.48551 6.77794 -0.001648 -0.005824 0.003441
3.76038 5.68838 5.36690 0.040138 0.039348 -0.030736
3.30152 2.19520 5.76595 0.019770 0.020150 -0.014779
6.12917 2.98180 4.50464 -0.011556 0.021215 -0.001767
3.00193 5.12588 6.71267 0.041553 0.025161 -0.069143
5.12521 5.97167 4.49173 -0.027183 0.009185 0.018940
3.31418 0.96765 6.60403 -0.013001 0.030563 -0.004871
2.18470 2.19288 4.77739 0.028399 -0.025339 0.027085
6.63558 2.30651 3.28135 -0.013912 0.001647 0.033552
7.08999 2.88419 5.63944 -0.000643 -0.035424 -0.002977
1.56936 5.51567 6.60699 0.027824 -0.023455 0.014632
3.64700 5.68404 7.93306 -0.020059 -0.025178 -0.008751
3.12614 9.02404 4.72457 0.038052 0.064976 0.012337
4.71099 6.57998 3.19883 0.026774 0.014161 0.065542
6.03009 6.86064 5.28273 -0.037074 -0.057129 -0.070002
2.71162 8.42152 4.56329 -0.044169 -0.059829 -0.021741
-----------------------------------------------------------------------------------
total drift: 0.001488 0.013200 0.005961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3457387893 eV
energy without entropy= -91.3606730916 energy(sigma->0) = -91.35071689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.980 0.004 4.218
2 1.235 2.975 0.005 4.215
3 1.238 2.967 0.005 4.211
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.305 1.930
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.304 1.931
8 0.671 0.950 0.305 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.104
User time (sec): 154.364
System time (sec): 0.740
Elapsed time (sec): 155.285
Maximum memory used (kb): 887712.
Average memory used (kb): N/A
Minor page faults: 160319
Major page faults: 0
Voluntary context switches: 2332